[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C70H86O22Si — CID 158976676

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O[Si](C)(C)c1ccccc1
InChIInChI=1S/C39H48O11Si.C31H38O11/c1-22-27(42)20-39(45)34(48-35(44)25-15-11-9-12-16-25)32-37(6,33(43)31(47-23(2)40)30(22)36(39,4)5)28(19-29-38(32,21-46-29)49-24(3)41)50-51(7,8)26-17-13-10-14-18-26;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h9-18,27-29,31-32,34,42,45H,19-21H2,1-8H3;7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t27-,28-,29+,31+,32?,34?,37+,38-,39+;19-,20-,21+,23+,24?,26?,29+,30-,31+/m00/s1
InChIKeyJOMCMHBZUIJAHV-WRPCDAAXSA-N
MW1307.52 g/mol
LogP5.44
Rot. Bonds11

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158976676) has the molecular formula C70H86O22Si and a molecular weight of 1307.52 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID158976676
Molecular FormulaC70H86O22Si
Molecular Weight1307.52 g/mol
Exact Mass1306.54
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O[Si](C)(C)c1ccccc1
InChIInChI=1S/C39H48O11Si.C31H38O11/c1-22-27(42)20-39(45)34(48-35(44)25-15-11-9-12-16-25)32-37(6,33(43)31(47-23(2)40)30(22)36(39,4)5)28(19-29-38(32,21-46-29)49-24(3)41)50-51(7,8)26-17-13-10-14-18-26;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h9-18,27-29,31-32,34,42,45H,19-21H2,1-8H3;7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t27-,28-,29+,31+,32?,34?,37+,38-,39+;19-,20-,21+,23+,24?,26?,29+,30-,31+/m00/s1
InChIKeyJOMCMHBZUIJAHV-WRPCDAAXSA-N
XLogP5.44
TPSA320.78 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.52
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,4S,7R,10S,12R,15S)-4-acetyloxy-9-[dimethyl(phenyl)silyl]oxy-12-ethoxycarbonyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161355649
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
(4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22618648
[(4S,9S,10R)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157264569
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15454995
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158976676) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O[Si](C)(C)c1ccccc1.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is JOMCMHBZUIJAHV-WRPCDAAXSA-N. The full InChI is InChI=1S/C39H48O11Si.C31H38O11/c1-22-27(42)20-39(45)34(48-35(44)25-15-11-9-12-16-25)32-37(6,33(43)31(47-23(2)40)30(22)36(39,4)5)28(19-29-38(32,21-46-29)49-24(3)41)50-51(7,8)26-17-13-10-14-18-26;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h9-18,27-29,31-32,34,42,45H,19-21H2,1-8H3;7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t27-,28-,29+,31+,32?,34?,37+,38-,39+;19-,20-,21+,23+,24?,26?,29+,30-,31+/m00/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1307.52 g/mol, XLogP of 5.44, 11 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-[dimethyl(phenyl)silyl]oxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158976676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).